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Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics

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Abstract

Context

In this study, new visible light harvesting dyes (MBR1–MBR5) have been designed as efficient materials with silyl based anchoring abilities on semiconducting units for future dye-solar cells applications. Their unique molecular structures of novel D-π-ASemiconductor type were evaluated thoroughly by density functional theory (DFT) calculations. To enhance the optical performance in visible region, a novel dye structure (MBR) was derived from the chemical structure of mordant black (MB) dye with electron acceptor semiconducting units (MBR1–MBR5).

Methods

The Coulomb-attenuating Becke, 3-parameter, Lee–Yang–Parr (CAM-B3LYP) functional, which had a hybrid and long-range correlation with 6-31G + (d,p), generated a \({\uplambda }_{\mathrm{max}}\) (683 nm) that was very comparable to its experimental value (672 nm). The energies of highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and their HOMO–LUMO energy gaps (HLG) were calculated. Their ionization potentials (IP) varied from 5.616 to 8.320 eV, demonstrating their good electron donating trend. The \({\uplambda }_{\mathrm{max}}\) values of dyes displayed a significant red shift from MBR (682 nm) value with range 565–807 nm except MBR1 which was slightly blue shifted. The dye MBR4, which had the smallest HLG (0.23 eV) had the greatest second order nonlinear optical (NLO) response of 144,234 Debye-Angstrom−1. The DFT calculated results provided insight into the creation of new silyl anchoring groups for future DSSCs material designs with increased stability and effectiveness. The goal of the current study is to forecast the development of novel NLO materials with a D-π-ASemiconductor design that use semiconductors as anchoring groups to adhere to a surface.

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Data availability

All data generated or analyzed during this study are included in this published article and its supplementary information file.

Code availability

Gaussian 09 W and Gauss view 5.1 are used for simulation and origin software is used to draw the plots.

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Acknowledgements

The authors are grateful to the University of Gujrat, Gujrat, Pakistan for accessing them all-research facilities. MI extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Group Research Project under grant number 34/43 and also acknowledges the Research Center for Advance Materials (RCAMS) at King Khalid University, Saudi Arabia for their valuable technical support.

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Authors and Affiliations

  1. Department of Chemistry, University of Gujrat, Gujrat, 54400, Pakistan

    Abrar U. Hassan, Sajjad H. Sumrra, Ghulam Mustafa & Muhammad Zubair

  2. Department of Chemistry, Emerson University, Multan, Pakistan

    Mohyuddin Abrar

  3. Department of Chemistry, Faculty of Science, The University of Bamenda, Bambili-Bamenda, Cameroon

    Nyiang K. Nkungli

  4. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Muhammad Imran

  5. Department of chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Muhammad Imran

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  1. Abrar U. Hassan
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Contributions

Conceptualization: Sajjad H. Sumrra; methodology: Abrar U. Hassan; formal analysis and investigation: Ghulam Mustafa and Muhammad Zubair; writing—original draft preparation: Abrar Mohyuddin; writing—review and editing: Nyiang K. Nkungli; resources: Muhammad Imran.

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Correspondence to Abrar U. Hassan or Sajjad H. Sumrra.

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Hassan, A.U., Sumrra, S.H., Mustafa, G. et al. Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics. J Mol Model 29, 74 (2023). https://doi.org/10.1007/s00894-023-05474-y

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